18 research outputs found
Real-Space Mesh Techniques in Density Functional Theory
This review discusses progress in efficient solvers which have as their
foundation a representation in real space, either through finite-difference or
finite-element formulations. The relationship of real-space approaches to
linear-scaling electrostatics and electronic structure methods is first
discussed. Then the basic aspects of real-space representations are presented.
Multigrid techniques for solving the discretized problems are covered; these
numerical schemes allow for highly efficient solution of the grid-based
equations. Applications to problems in electrostatics are discussed, in
particular numerical solutions of Poisson and Poisson-Boltzmann equations.
Next, methods for solving self-consistent eigenvalue problems in real space are
presented; these techniques have been extensively applied to solutions of the
Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue
problems arising in semiconductor and polymer physics. Finally, real-space
methods have found recent application in computations of optical response and
excited states in time-dependent density functional theory, and these
computational developments are summarized. Multiscale solvers are competitive
with the most efficient available plane-wave techniques in terms of the number
of self-consistency steps required to reach the ground state, and they require
less work in each self-consistency update on a uniform grid. Besides excellent
efficiencies, the decided advantages of the real-space multiscale approach are
1) the near-locality of each function update, 2) the ability to handle global
eigenfunction constraints and potential updates on coarse levels, and 3) the
ability to incorporate adaptive local mesh refinements without loss of optimal
multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic
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Double hybrid DFT calculations with Slater type orbitals
On a comprehensive database with 1,644 datapoints, covering several aspects of main-group as well as of transition metal chemistry, we assess the performance of 60 density functional approximations (DFA), among them 36 double hybrids (DH). All calculations are performed using a Slater type orbital (STO) basis set of triple-ζ (TZ) quality and the highly efficient pair atomic resolution of the identity approach for the exchange- and Coulomb-term of the KS matrix (PARI-K and PARI-J, respectively) and for the evaluation of the MP2 energy correction (PARI-MP2). Employing the quadratic scaling SOS-AO-PARI-MP2 algorithm, DHs based on the spin-opposite-scaled (SOS) MP2 approximation are benchmarked against a database of large molecules. We evaluate the accuracy of STO/PARI calculations for B3LYP as well as for the DH B2GP-PLYP and show that the combined basis set and PARI-error is comparable to the one obtained using the well-known def2-TZVPP Gaussian-type basis set in conjunction with global density fitting. While quadruple-ζ (QZ) calculations are currently not feasible for PARI-MP2 due to numerical issues, we show that, on the TZ level, Jacob's ladder for classifying DFAs is reproduced. However, while the best DHs are more accurate than the best hybrids, the improvements are less pronounced than the ones commonly found on the QZ level. For conformers of organic molecules and noncovalent interactions where very high accuracy is required for qualitatively correct results, DHs provide only small improvements over hybrids, while they still excel in thermochemistry, kinetics, transition metal chemistry and the description of strained organic systems